4KTX
Crystal structure of the catalytic domain of botulinum neurotoxin BoNT/A C134S mutant with covalent inhibitor that modifies Cys-165 causing disorder in 167-174 stretch
Entity
Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
1 | A | Botulinum neurotoxin A light chain | polymer | 445 | 50889.3 | 1 | UniProt (A5HZZ9) Pfam (PF01742) UniProt (by SIFTS) (P0DPI1) In PDB | Clostridium botulinum A | Botulinum neurotoxin type A, BoNT/A, Bontoxilysin-A, BOTOX |
2 | B | Peptide inhibitor MPT-DPP-ARG-G-LEU-NH2 | polymer | 6 | 517.6 | 1 | BIRD (PRD_001080) | synthetic construct | |
3 | A | ZINC ION | non-polymer | 65.4 | 1 | Chemie (ZN) | |||
4 | A | S-1,2-PROPANEDIOL | non-polymer | 76.1 | 1 | Chemie (PGO) | |||
5 | A | SULFATE ION | non-polymer | 96.1 | 1 | Chemie (SO4) | |||
6 | A | GLYCEROL | non-polymer | 92.1 | 3 | Chemie (GOL) | |||
7 | water | water | 18.0 | 134 | Chemie (HOH) |
Sequence modifications
A: 1 - 425 (UniProt: A5HZZ9)
PDB | External Database | Details |
---|---|---|
Met -19 | - | expression tag |
Gly -18 | - | expression tag |
Ser -17 | - | expression tag |
Ser -16 | - | expression tag |
His -15 | - | expression tag |
His -14 | - | expression tag |
His -13 | - | expression tag |
His -12 | - | expression tag |
His -11 | - | expression tag |
His -10 | - | expression tag |
Ser -9 | - | expression tag |
Ser -8 | - | expression tag |
Gly -7 | - | expression tag |
Leu -6 | - | expression tag |
Val -5 | - | expression tag |
Pro -4 | - | expression tag |
Arg -3 | - | expression tag |
Gly -2 | - | expression tag |
Ser -1 | - | expression tag |
His 0 | - | expression tag |
Ser 134 | Cys 134 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
Polymers | Number of chains | 2 |
Total formula weight | 51407.0 | |
Non-Polymers* | Number of molecules | 6 |
Total formula weight | 513.8 | |
All* | Total formula weight | 51920.8 |